[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone

C28H34F4N2O2 — CID 46885761

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)cc1F
InChIInChI=1S/C28H34F4N2O2/c1-16-12-33(13-17(2)28(16,36)23-9-7-19(30)11-25(23)32)26(35)22-15-34(27(3,4)5)14-21(22)20-8-6-18(29)10-24(20)31/h6-11,16-17,21-22,36H,12-15H2,1-5H3/t16-,17+,21-,22+,28?/m0/s1
InChIKeyKUBVRBHREBOZQR-KRDKXKNGSA-N
MW506.58 g/mol
LogP5.06
Rot. Bonds3

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885761) has the molecular formula C28H34F4N2O2 and a molecular weight of 506.58 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID46885761
Molecular FormulaC28H34F4N2O2
Molecular Weight506.58 g/mol
Exact Mass506.26
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)cc1F
InChIInChI=1S/C28H34F4N2O2/c1-16-12-33(13-17(2)28(16,36)23-9-7-19(30)11-25(23)32)26(35)22-15-34(27(3,4)5)14-21(22)20-8-6-18(29)10-24(20)31/h6-11,16-17,21-22,36H,12-15H2,1-5H3/t16-,17+,21-,22+,28?/m0/s1
InChIKeyKUBVRBHREBOZQR-KRDKXKNGSA-N
XLogP5.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885761) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)cc1F.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is KUBVRBHREBOZQR-KRDKXKNGSA-N. The full InChI is InChI=1S/C28H34F4N2O2/c1-16-12-33(13-17(2)28(16,36)23-9-7-19(30)11-25(23)32)26(35)22-15-34(27(3,4)5)14-21(22)20-8-6-18(29)10-24(20)31/h6-11,16-17,21-22,36H,12-15H2,1-5H3/t16-,17+,21-,22+,28?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 506.58 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).